1-(2-chlorophenyl)-2,2,2-trifluoroethan-1-ol

• ChemBase ID: 796984
• Molecular Formular: C8H6ClF3O
• Molecular Mass: 210.5808496
• Monoisotopic Mass: 210.00592715
• SMILES: C(C(F)(F)F)(O)c1c(cccc1)Cl
• Canonical SMILES: Clc1ccccc1C(C(F)(F)F)O
• InChI: InChI=1S/C8H6ClF3O/c9-6-4-2-1-3-5(6)7(13)8(10,11)12/h1-4,7,13H
• InChIKey: HCCWDTPILJKWCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-2,2,2-trifluoroethan-1-ol
• IUPAC Traditional name: 1-(2-chlorophenyl)-2,2,2-trifluoroethanol
• Synonyms: 1-(2-Chlorophenyl)-2,2,2-trifluoroethanol

Database IDs

• CAS Number: 251352-64-4

CALCULATED PROPERTIES

• Acid pKa: 10.561072
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8248003
• LogD (pH = 7.4): 2.8245046
• Log P: 2.824804
• Molar Refractivity: 42.799 cm^3
• Polarizability: 16.008368 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%